General Information of the Compound
| Compound ID |
CP0379317
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| Compound Name |
(5S,8S,11S,14R,17S,20S)-20-[[(2S)-2-acetamidohexanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,6,9,12,15,18,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-5-carboxamide
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| Structure |
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| Formula |
C51H69N17O8
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| Molecular Weight |
1048.224
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cn(CCC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(N)=O)nn2
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| InChI |
InChI=1S/C51H69N17O8/c1-3-4-15-38(59-30(2)69)45(71)62-40-20-19-33-28-68(67-66-33)22-11-18-37(44(52)70)60-49(75)42(24-32-26-57-36-16-9-8-14-35(32)36)64-46(72)39(17-10-21-56-51(53)54)61-48(74)41(23-31-12-6-5-7-13-31)63-50(76)43(65-47(40)73)25-34-27-55-29-58-34/h5-9,12-14,16,26-29,37-43,57H,3-4,10-11,15,17-25H2,1-2H3,(H2,52,70)(H,55,58)(H,59,69)(H,60,75)(H,61,74)(H,62,71)(H,63,76)(H,64,72)(H,65,73)(H4,53,54,56)/t37-,38-,39-,40-,41+,42-,43-/m0/s1
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| InChIKey |
KRBJCNKRJSCANK-PMHRFVFWSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor